USER MOD reduce.3.24.130724 H: found=0, std=0, add=97, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 97 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 321 TYR OH : rot 150:sc= 0 USER MOD Single : A 322 ASN : amide:sc= -0.165 K(o=-0.16,f=-0.68) USER MOD ----------------------------------------------------------------- ATOM 107 N PRO A 314 2.004 -1.667 1.757 1.00 0.00 N ATOM 108 CA PRO A 314 2.739 -1.756 0.470 1.00 0.00 C ATOM 109 C PRO A 314 3.717 -0.581 0.310 1.00 0.00 C ATOM 110 O PRO A 314 3.918 0.206 1.219 1.00 0.00 O ATOM 111 CB PRO A 314 1.634 -1.687 -0.579 1.00 0.00 C ATOM 112 CG PRO A 314 0.499 -0.972 0.084 1.00 0.00 C ATOM 113 CD PRO A 314 0.629 -1.181 1.571 1.00 0.00 C ATOM 0 HA PRO A 314 3.345 -2.659 0.392 1.00 0.00 H new ATOM 0 HB2 PRO A 314 1.969 -1.152 -1.468 1.00 0.00 H new ATOM 0 HB3 PRO A 314 1.335 -2.685 -0.901 1.00 0.00 H new ATOM 0 HG2 PRO A 314 0.525 0.091 -0.156 1.00 0.00 H new ATOM 0 HG3 PRO A 314 -0.456 -1.357 -0.274 1.00 0.00 H new ATOM 0 HD2 PRO A 314 0.459 -0.254 2.118 1.00 0.00 H new ATOM 0 HD3 PRO A 314 -0.100 -1.905 1.935 1.00 0.00 H new ATOM 121 N ILE A 315 4.326 -0.465 -0.843 1.00 0.00 N ATOM 122 CA ILE A 315 5.298 0.650 -1.085 1.00 0.00 C ATOM 123 C ILE A 315 4.648 1.745 -1.936 1.00 0.00 C ATOM 124 O ILE A 315 4.741 2.920 -1.631 1.00 0.00 O ATOM 125 CB ILE A 315 6.470 0.001 -1.836 1.00 0.00 C ATOM 126 CG1 ILE A 315 7.024 -1.179 -1.023 1.00 0.00 C ATOM 127 CG2 ILE A 315 7.582 1.030 -2.056 1.00 0.00 C ATOM 128 CD1 ILE A 315 7.301 -0.737 0.417 1.00 0.00 C ATOM 0 H ILE A 315 4.192 -1.097 -1.632 1.00 0.00 H new ATOM 0 HA ILE A 315 5.623 1.124 -0.159 1.00 0.00 H new ATOM 0 HB ILE A 315 6.113 -0.359 -2.801 1.00 0.00 H new ATOM 0 HG12 ILE A 315 6.310 -2.003 -1.029 1.00 0.00 H new ATOM 0 HG13 ILE A 315 7.941 -1.549 -1.482 1.00 0.00 H new ATOM 0 HG21 ILE A 315 8.410 0.563 -2.589 1.00 0.00 H new ATOM 0 HG22 ILE A 315 7.196 1.863 -2.644 1.00 0.00 H new ATOM 0 HG23 ILE A 315 7.933 1.398 -1.092 1.00 0.00 H new ATOM 0 HD11 ILE A 315 7.693 -1.579 0.987 1.00 0.00 H new ATOM 0 HD12 ILE A 315 8.032 0.072 0.415 1.00 0.00 H new ATOM 0 HD13 ILE A 315 6.375 -0.389 0.875 1.00 0.00 H new ATOM 140 N TRP A 316 3.995 1.358 -2.998 1.00 0.00 N ATOM 141 CA TRP A 316 3.328 2.357 -3.894 1.00 0.00 C ATOM 142 C TRP A 316 2.097 2.972 -3.211 1.00 0.00 C ATOM 143 O TRP A 316 1.761 4.116 -3.446 1.00 0.00 O ATOM 144 CB TRP A 316 2.928 1.578 -5.161 1.00 0.00 C ATOM 145 CG TRP A 316 1.898 0.532 -4.842 1.00 0.00 C ATOM 146 CD1 TRP A 316 2.169 -0.741 -4.466 1.00 0.00 C ATOM 147 CD2 TRP A 316 0.445 0.647 -4.874 1.00 0.00 C ATOM 148 NE1 TRP A 316 0.976 -1.411 -4.264 1.00 0.00 N ATOM 149 CE2 TRP A 316 -0.115 -0.599 -4.503 1.00 0.00 C ATOM 150 CE3 TRP A 316 -0.432 1.701 -5.186 1.00 0.00 C ATOM 151 CZ2 TRP A 316 -1.495 -0.791 -4.443 1.00 0.00 C ATOM 152 CZ3 TRP A 316 -1.822 1.510 -5.126 1.00 0.00 C ATOM 153 CH2 TRP A 316 -2.353 0.267 -4.756 1.00 0.00 C ATOM 0 H TRP A 316 3.892 0.386 -3.289 1.00 0.00 H new ATOM 0 HA TRP A 316 3.991 3.189 -4.131 1.00 0.00 H new ATOM 0 HB2 TRP A 316 2.534 2.267 -5.908 1.00 0.00 H new ATOM 0 HB3 TRP A 316 3.809 1.106 -5.596 1.00 0.00 H new ATOM 0 HD1 TRP A 316 3.155 -1.164 -4.344 1.00 0.00 H new ATOM 0 HE1 TRP A 316 0.910 -2.387 -3.974 1.00 0.00 H new ATOM 0 HE3 TRP A 316 -0.034 2.663 -5.473 1.00 0.00 H new ATOM 0 HZ2 TRP A 316 -1.898 -1.751 -4.157 1.00 0.00 H new ATOM 0 HZ3 TRP A 316 -2.486 2.327 -5.367 1.00 0.00 H new ATOM 0 HH2 TRP A 316 -3.423 0.127 -4.713 1.00 0.00 H new ATOM 164 N ALA A 317 1.435 2.228 -2.362 1.00 0.00 N ATOM 165 CA ALA A 317 0.237 2.776 -1.656 1.00 0.00 C ATOM 166 C ALA A 317 0.622 3.166 -0.226 1.00 0.00 C ATOM 167 O ALA A 317 0.269 2.501 0.732 1.00 0.00 O ATOM 168 CB ALA A 317 -0.788 1.637 -1.658 1.00 0.00 C ATOM 0 H ALA A 317 1.672 1.264 -2.127 1.00 0.00 H new ATOM 0 HA ALA A 317 -0.164 3.669 -2.136 1.00 0.00 H new ATOM 0 HB1 ALA A 317 -1.698 1.965 -1.155 1.00 0.00 H new ATOM 0 HB2 ALA A 317 -1.022 1.360 -2.686 1.00 0.00 H new ATOM 0 HB3 ALA A 317 -0.375 0.775 -1.134 1.00 0.00 H new ATOM 174 N ARG A 318 1.358 4.239 -0.079 1.00 0.00 N ATOM 175 CA ARG A 318 1.786 4.679 1.279 1.00 0.00 C ATOM 176 C ARG A 318 1.509 6.175 1.475 1.00 0.00 C ATOM 177 O ARG A 318 1.805 6.975 0.609 1.00 0.00 O ATOM 178 CB ARG A 318 3.288 4.406 1.318 1.00 0.00 C ATOM 179 CG ARG A 318 3.550 3.052 1.980 1.00 0.00 C ATOM 180 CD ARG A 318 4.188 3.271 3.353 1.00 0.00 C ATOM 181 NE ARG A 318 5.566 3.774 3.068 1.00 0.00 N ATOM 182 CZ ARG A 318 6.409 3.950 4.048 1.00 0.00 C ATOM 183 NH1 ARG A 318 6.418 5.077 4.710 1.00 0.00 N ATOM 184 NH2 ARG A 318 7.243 2.994 4.363 1.00 0.00 N ATOM 0 H ARG A 318 1.681 4.830 -0.845 1.00 0.00 H new ATOM 0 HA ARG A 318 1.248 4.156 2.070 1.00 0.00 H new ATOM 0 HB2 ARG A 318 3.695 4.412 0.307 1.00 0.00 H new ATOM 0 HB3 ARG A 318 3.797 5.196 1.871 1.00 0.00 H new ATOM 0 HG2 ARG A 318 2.616 2.500 2.085 1.00 0.00 H new ATOM 0 HG3 ARG A 318 4.208 2.450 1.353 1.00 0.00 H new ATOM 0 HD2 ARG A 318 3.619 3.991 3.941 1.00 0.00 H new ATOM 0 HD3 ARG A 318 4.218 2.344 3.926 1.00 0.00 H new ATOM 0 HE ARG A 318 5.847 3.979 2.109 1.00 0.00 H new ATOM 0 HH11 ARG A 318 5.765 5.820 4.461 1.00 0.00 H new ATOM 0 HH12 ARG A 318 7.078 5.213 5.476 1.00 0.00 H new ATOM 0 HH21 ARG A 318 7.232 2.116 3.844 1.00 0.00 H new ATOM 0 HH22 ARG A 318 7.904 3.126 5.128 1.00 0.00 H new ATOM 198 N PRO A 319 0.961 6.505 2.621 1.00 0.00 N ATOM 199 CA PRO A 319 0.658 7.925 2.943 1.00 0.00 C ATOM 200 C PRO A 319 1.952 8.700 3.221 1.00 0.00 C ATOM 201 O PRO A 319 2.120 9.822 2.781 1.00 0.00 O ATOM 202 CB PRO A 319 -0.211 7.833 4.194 1.00 0.00 C ATOM 203 CG PRO A 319 0.150 6.526 4.825 1.00 0.00 C ATOM 204 CD PRO A 319 0.573 5.600 3.714 1.00 0.00 C ATOM 0 HA PRO A 319 0.162 8.454 2.129 1.00 0.00 H new ATOM 0 HB2 PRO A 319 -0.016 8.665 4.871 1.00 0.00 H new ATOM 0 HB3 PRO A 319 -1.271 7.869 3.941 1.00 0.00 H new ATOM 0 HG2 PRO A 319 0.957 6.656 5.546 1.00 0.00 H new ATOM 0 HG3 PRO A 319 -0.700 6.113 5.368 1.00 0.00 H new ATOM 0 HD2 PRO A 319 1.404 4.965 4.019 1.00 0.00 H new ATOM 0 HD3 PRO A 319 -0.240 4.939 3.415 1.00 0.00 H new ATOM 212 N ASP A 320 2.867 8.101 3.939 1.00 0.00 N ATOM 213 CA ASP A 320 4.163 8.781 4.248 1.00 0.00 C ATOM 214 C ASP A 320 5.301 8.106 3.468 1.00 0.00 C ATOM 215 O ASP A 320 6.399 7.942 3.968 1.00 0.00 O ATOM 216 CB ASP A 320 4.359 8.600 5.759 1.00 0.00 C ATOM 217 CG ASP A 320 3.265 9.356 6.519 1.00 0.00 C ATOM 218 OD1 ASP A 320 3.454 10.534 6.775 1.00 0.00 O ATOM 219 OD2 ASP A 320 2.258 8.742 6.833 1.00 0.00 O ATOM 0 H ASP A 320 2.772 7.163 4.328 1.00 0.00 H new ATOM 0 HA ASP A 320 4.161 9.834 3.967 1.00 0.00 H new ATOM 0 HB2 ASP A 320 4.327 7.541 6.015 1.00 0.00 H new ATOM 0 HB3 ASP A 320 5.341 8.969 6.054 1.00 0.00 H new ATOM 224 N TYR A 321 5.037 7.701 2.248 1.00 0.00 N ATOM 225 CA TYR A 321 6.083 7.023 1.426 1.00 0.00 C ATOM 226 C TYR A 321 7.261 7.962 1.157 1.00 0.00 C ATOM 227 O TYR A 321 7.085 9.100 0.768 1.00 0.00 O ATOM 228 CB TYR A 321 5.384 6.661 0.110 1.00 0.00 C ATOM 229 CG TYR A 321 6.339 5.906 -0.792 1.00 0.00 C ATOM 230 CD1 TYR A 321 7.179 4.919 -0.262 1.00 0.00 C ATOM 231 CD2 TYR A 321 6.382 6.200 -2.160 1.00 0.00 C ATOM 232 CE1 TYR A 321 8.059 4.226 -1.100 1.00 0.00 C ATOM 233 CE2 TYR A 321 7.262 5.507 -2.997 1.00 0.00 C ATOM 234 CZ TYR A 321 8.101 4.520 -2.467 1.00 0.00 C ATOM 235 OH TYR A 321 8.969 3.837 -3.292 1.00 0.00 O ATOM 0 H TYR A 321 4.135 7.813 1.786 1.00 0.00 H new ATOM 0 HA TYR A 321 6.489 6.149 1.934 1.00 0.00 H new ATOM 0 HB2 TYR A 321 4.503 6.052 0.312 1.00 0.00 H new ATOM 0 HB3 TYR A 321 5.038 7.566 -0.389 1.00 0.00 H new ATOM 0 HD1 TYR A 321 7.147 4.693 0.794 1.00 0.00 H new ATOM 0 HD2 TYR A 321 5.735 6.962 -2.569 1.00 0.00 H new ATOM 0 HE1 TYR A 321 8.706 3.464 -0.692 1.00 0.00 H new ATOM 0 HE2 TYR A 321 7.294 5.733 -4.053 1.00 0.00 H new ATOM 0 HH TYR A 321 8.587 3.778 -4.192 1.00 0.00 H new ATOM 245 N ASN A 322 8.458 7.478 1.351 1.00 0.00 N ATOM 246 CA ASN A 322 9.664 8.324 1.095 1.00 0.00 C ATOM 247 C ASN A 322 9.910 8.426 -0.419 1.00 0.00 C ATOM 248 O ASN A 322 9.458 7.582 -1.170 1.00 0.00 O ATOM 249 CB ASN A 322 10.828 7.603 1.798 1.00 0.00 C ATOM 250 CG ASN A 322 11.202 6.323 1.038 1.00 0.00 C ATOM 251 OD1 ASN A 322 11.927 6.371 0.065 1.00 0.00 O ATOM 252 ND2 ASN A 322 10.737 5.172 1.444 1.00 0.00 N ATOM 0 H ASN A 322 8.655 6.532 1.676 1.00 0.00 H new ATOM 0 HA ASN A 322 9.549 9.341 1.470 1.00 0.00 H new ATOM 0 HB2 ASN A 322 11.692 8.265 1.856 1.00 0.00 H new ATOM 0 HB3 ASN A 322 10.546 7.356 2.822 1.00 0.00 H new ATOM 0 HD21 ASN A 322 10.983 4.318 0.944 1.00 0.00 H new ATOM 0 HD22 ASN A 322 10.128 5.128 2.261 1.00 0.00 H new ATOM 259 N PRO A 323 10.613 9.459 -0.817 1.00 0.00 N ATOM 260 CA PRO A 323 10.913 9.667 -2.259 1.00 0.00 C ATOM 261 C PRO A 323 11.967 8.657 -2.744 1.00 0.00 C ATOM 262 O PRO A 323 13.110 8.714 -2.331 1.00 0.00 O ATOM 263 CB PRO A 323 11.456 11.093 -2.310 1.00 0.00 C ATOM 264 CG PRO A 323 11.995 11.353 -0.939 1.00 0.00 C ATOM 265 CD PRO A 323 11.189 10.519 0.023 1.00 0.00 C ATOM 0 HA PRO A 323 10.044 9.525 -2.902 1.00 0.00 H new ATOM 0 HB2 PRO A 323 12.236 11.191 -3.065 1.00 0.00 H new ATOM 0 HB3 PRO A 323 10.672 11.805 -2.567 1.00 0.00 H new ATOM 0 HG2 PRO A 323 13.051 11.090 -0.885 1.00 0.00 H new ATOM 0 HG3 PRO A 323 11.917 12.411 -0.689 1.00 0.00 H new ATOM 0 HD2 PRO A 323 11.815 10.105 0.813 1.00 0.00 H new ATOM 0 HD3 PRO A 323 10.412 11.110 0.508 1.00 0.00 H new ATOM 273 N PRO A 324 11.545 7.761 -3.609 1.00 0.00 N ATOM 274 CA PRO A 324 12.470 6.731 -4.150 1.00 0.00 C ATOM 275 C PRO A 324 13.405 7.337 -5.205 1.00 0.00 C ATOM 276 O PRO A 324 13.396 8.529 -5.452 1.00 0.00 O ATOM 277 CB PRO A 324 11.535 5.708 -4.787 1.00 0.00 C ATOM 278 CG PRO A 324 10.287 6.465 -5.119 1.00 0.00 C ATOM 279 CD PRO A 324 10.187 7.620 -4.154 1.00 0.00 C ATOM 0 HA PRO A 324 13.116 6.300 -3.385 1.00 0.00 H new ATOM 0 HB2 PRO A 324 11.980 5.272 -5.681 1.00 0.00 H new ATOM 0 HB3 PRO A 324 11.326 4.886 -4.102 1.00 0.00 H new ATOM 0 HG2 PRO A 324 10.320 6.826 -6.147 1.00 0.00 H new ATOM 0 HG3 PRO A 324 9.413 5.819 -5.036 1.00 0.00 H new ATOM 0 HD2 PRO A 324 9.864 8.531 -4.657 1.00 0.00 H new ATOM 0 HD3 PRO A 324 9.462 7.417 -3.366 1.00 0.00 H new ATOM 287 N LEU A 325 14.206 6.513 -5.835 1.00 0.00 N ATOM 288 CA LEU A 325 15.143 7.020 -6.886 1.00 0.00 C ATOM 289 C LEU A 325 14.650 6.610 -8.284 1.00 0.00 C ATOM 290 O LEU A 325 15.434 6.407 -9.193 1.00 0.00 O ATOM 291 CB LEU A 325 16.502 6.377 -6.564 1.00 0.00 C ATOM 292 CG LEU A 325 16.421 4.850 -6.712 1.00 0.00 C ATOM 293 CD1 LEU A 325 17.535 4.365 -7.641 1.00 0.00 C ATOM 294 CD2 LEU A 325 16.587 4.195 -5.337 1.00 0.00 C ATOM 0 H LEU A 325 14.251 5.508 -5.666 1.00 0.00 H new ATOM 0 HA LEU A 325 15.210 8.108 -6.889 1.00 0.00 H new ATOM 0 HB2 LEU A 325 17.266 6.773 -7.232 1.00 0.00 H new ATOM 0 HB3 LEU A 325 16.802 6.635 -5.548 1.00 0.00 H new ATOM 0 HG LEU A 325 15.453 4.579 -7.133 1.00 0.00 H new ATOM 0 HD11 LEU A 325 17.476 3.282 -7.745 1.00 0.00 H new ATOM 0 HD12 LEU A 325 17.421 4.830 -8.620 1.00 0.00 H new ATOM 0 HD13 LEU A 325 18.503 4.637 -7.221 1.00 0.00 H new ATOM 0 HD21 LEU A 325 16.530 3.111 -5.441 1.00 0.00 H new ATOM 0 HD22 LEU A 325 17.555 4.469 -4.918 1.00 0.00 H new ATOM 0 HD23 LEU A 325 15.794 4.538 -4.672 1.00 0.00 H new